1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[(3Z,5Z)-10-methyl-9-methylidene-7,8-dihydro-2H-1,3,8-oxadiazecin-5-yl]naphthalen-1-yl]urea

C31H36N4O3 — CID 142235398

About 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[(3Z,5Z)-10-methyl-9-methylidene-7,8-dihydro-2H-1,3,8-oxadiazecin-5-yl]naphthalen-1-yl]urea

1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[(3Z,5Z)-10-methyl-9-methylidene-7,8-dihydro-2H-1,3,8-oxadiazecin-5-yl]naphthalen-1-yl]urea (PubChem CID 142235398) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[(3Z,5Z)-10-methyl-9-methylidene-7,8-dihydro-2H-1,3,8-oxadiazecin-5-yl]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[(3Z,5Z)-10-methyl-9-methylidene-7,8-dihydro-2H-1,3,8-oxadiazecin-5-yl]naphthalen-1-yl]urea
• PubChem CID: 142235398
• Molecular Formula: C31H36N4O3
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.28
• IUPAC Name: 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[(3Z,5Z)-10-methyl-9-methylidene-7,8-dihydro-2H-1,3,8-oxadiazecin-5-yl]naphthalen-1-yl]urea
• SMILES: C=C1NC/C=C(c2ccc(NC(=O)Nc3cc(C(C)(C)C)ccc3OC)c3ccccc23)\C=N\COC1C
• InChI: InChI=1S/C31H36N4O3/c1-20-21(2)38-19-32-18-22(15-16-33-20)24-12-13-27(26-10-8-7-9-25(24)26)34-30(36)35-28-17-23(31(3,4)5)11-14-29(28)37-6/h7-15,17-18,21,33H,1,16,19H2,2-6H3,(H2,34,35,36)/b22-15+,32-18+
• InChIKey: BHMRIECFLZJIDF-SJVQXAFUSA-N
• XLogP: 6.72
• TPSA: 83.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[(3Z,5Z)-10-methyl-9-methylidene-7,8-dihydro-2H-1,3,8-oxadiazecin-5-yl]naphthalen-1-yl]urea?

The IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[(3Z,5Z)-10-methyl-9-methylidene-7,8-dihydro-2H-1,3,8-oxadiazecin-5-yl]naphthalen-1-yl]urea (CID 142235398) is 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[(3Z,5Z)-10-methyl-9-methylidene-7,8-dihydro-2H-1,3,8-oxadiazecin-5-yl]naphthalen-1-yl]urea.

What is the SMILES notation for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[(3Z,5Z)-10-methyl-9-methylidene-7,8-dihydro-2H-1,3,8-oxadiazecin-5-yl]naphthalen-1-yl]urea?

The canonical SMILES for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[(3Z,5Z)-10-methyl-9-methylidene-7,8-dihydro-2H-1,3,8-oxadiazecin-5-yl]naphthalen-1-yl]urea is C=C1NC/C=C(c2ccc(NC(=O)Nc3cc(C(C)(C)C)ccc3OC)c3ccccc23)\C=N\COC1C.

What is the InChIKey of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[(3Z,5Z)-10-methyl-9-methylidene-7,8-dihydro-2H-1,3,8-oxadiazecin-5-yl]naphthalen-1-yl]urea?

The InChIKey is BHMRIECFLZJIDF-SJVQXAFUSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-20-21(2)38-19-32-18-22(15-16-33-20)24-12-13-27(26-10-8-7-9-25(24)26)34-30(36)35-28-17-23(31(3,4)5)11-14-29(28)37-6/h7-15,17-18,21,33H,1,16,19H2,2-6H3,(H2,34,35,36)/b22-15+,32-18+.

What are the key properties of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[(3Z,5Z)-10-methyl-9-methylidene-7,8-dihydro-2H-1,3,8-oxadiazecin-5-yl]naphthalen-1-yl]urea?

1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[(3Z,5Z)-10-methyl-9-methylidene-7,8-dihydro-2H-1,3,8-oxadiazecin-5-yl]naphthalen-1-yl]urea has a molecular weight of 512.65 g/mol, XLogP of 6.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[(3Z,5Z)-10-methyl-9-methylidene-7,8-dihydro-2H-1,3,8-oxadiazecin-5-yl]naphthalen-1-yl]urea is sourced from PubChem (CID 142235398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).